Agnuside - Moligand™,≥98% , CAS No.11027-63-7

CAS: 11027-63-7 Cat. No.: A463772 分子式: C₂₂H₂₆O₁₁ 分子量: 466.44 EC番号: 683-191-9 PubChem CID: 442416

GRADE & PURITY Moligand™, ≥98%

Synonyms

MFCD00210471 | [(1S,4aR,5S,7aS)-1-(beta-D-glucopyranosyloxy)-5-hydroxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-7-yl]methyl 4-hydroxybenzoate | DTXCID9071682 | HY-N2518 | (-)-Buddlejoside A | MEGxp0_000767 | Agnoside | Tox21_112960 | AS-79164 | [(1S,4aR,5S,

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

概要

Description

Agnuside is an iridoid glycoside found in Vitex agnus-castus, a plant native to the Mediterranean region.}

Specifications

同義語

MFCD00210471 | [(1S,4aR,5S,7aS)-1-(beta-D-glucopyranosyloxy)-5-hydroxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-7-yl]methyl 4-hydroxybenzoate | DTXCID9071682 | HY-N2518 | (-)-Buddlejoside A | MEGxp0_000767 | Agnoside | Tox21_112960 | AS-79164 | [(1S,4aR,5S,

仕様と純度

Moligand™,≥98%

保管条件

Store at -20°C

入荷

Ice chest + Ice pads

この製品は冷冷この冷このこの製品の運送が必要です。地上およびその他の経済サービスは利用できません。

等級

Moligand™

アクションタイプ

INHIBITOR

純度

≥98%

名前と識別子

• カノニカル・スマイル: C1=COC(C2C1C(C=C2COC(=O)C3=CC=C(C=C3)O)O)OC4C(C(C(C(O4)CO)O)O)O
• IUPAC Name: [(1S,4aR,5S,7aS)-5-hydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-7-yl]methyl 4-hydroxybenzoate
• InChIKey: GLACGTLACKLUJX-QNAXTHAFSA-N
• INCHI: 1S/C22H26O11/c23-8-15-17(26)18(27)19(28)22(32-15)33-21-16-11(7-14(25)13(16)5-6-30-21)9-31-20(29)10-1-3-12(24)4-2-10/h1-7,13-19,21-28H,8-9H2/t13-,14+,15+,16+,17+,18-,19+,21-,22-/m0/s1
• 異性体SMILES: C1=CO[C@H]([C@H]2[C@@H]1[C@@H](C=C2COC(=O)C3=CC=C(C=C3)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
• PubChem CID: 442416
• 分子量: 466.44

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • 分類 Prenol lipids
      • Subclass Terpene glycosides

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• 分類: Prenol lipids
• Subclass: Terpene glycosides
• Intermediate Tree Nodes: Not available
• Direct Parent: Iridoid O-glycosides
• Alternative Parents: Hexoses p-Hydroxybenzoic acid alkyl esters O-glycosyl compounds Aromatic monoterpenoids Bicyclic monoterpenoids Iridoids and derivatives Benzoyl derivatives 1-hydroxy-2-unsubstituted benzenoids Oxanes Carboxylic acid esters Secondary alcohols Oxacyclic compounds Polyols Acetals Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Primary alcohols
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Iridoid o-glycoside - Hexose monosaccharide - P-hydroxybenzoic acid alkyl ester - P-hydroxybenzoic acid ester - Glycosyl compound - Iridoid-skeleton - O-glycosyl compound - Aromatic monoterpenoid - Benzoate ester - Bicyclic monoterpenoid - Monoterpenoid - Benzoic acid or derivatives - Benzoyl - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Oxane - Benzenoid - Monosaccharide - Monocyclic benzene moiety - Secondary alcohol - Carboxylic acid ester - Organoheterocyclic compound - Acetal - Monocarboxylic acid or derivatives - Polyol - Carboxylic acid derivative - Oxacycle - Alcohol - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Primary alcohol - Organic oxygen compound - Aromatic heteropolycyclic compound
• 説明: This compound belongs to the class of organic compounds known as iridoid o-glycosides. These are iridoid monoterpenes containing a glycosyl (usually a pyranosyl) moiety linked to the iridoid skeleton.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

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作用メカニズム

化学的性質と物理的性質

• 溶解度: DMF: 10 mg/ml,DMSO: 10 mg/ml,Ethanol: 0.5 mg/ml,PBS (pH 7.2): 0.2 mg/ml
• 感度: light sensitive
• 分子量: 466.400 g/mol
• XLogP3: -1.100
• Hydrogen Bond Donor Count: 6
• Hydrogen Bond Acceptor Count: 11
• Rotatable Bond Count: 7
• Exact Mass: 466.148 Da
• Monoisotopic Mass: 466.148 Da
• Topological Polar Surface Area: 175.000 Ų
• Heavy Atom Count: 33
• Formal Charge: 0
• Complexity: 747.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 9
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1